(2S)-2-(3-methylphenyl)propanal

C10H12O — CID 124547254

IUPAC(2S)-2-(3-methylphenyl)propanal
SMILESCc1cccc([C@H](C)C=O)c1
InChIInChI=1S/C10H12O/c1-8-4-3-5-10(6-8)9(2)7-11/h3-7,9H,1-2H3/t9-/m1/s1
InChIKeyBQOMLDKKNSTBKM-SECBINFHSA-N
MW148.20 g/mol
LogP2.30
Rot. Bonds2

About (2S)-2-(3-methylphenyl)propanal

(2S)-2-(3-methylphenyl)propanal (PubChem CID 124547254) has the molecular formula C10H12O and a molecular weight of 148.20 g/mol. Its IUPAC name is (2S)-2-(3-methylphenyl)propanal.

Molecular Properties

Compound Name(2S)-2-(3-methylphenyl)propanal
PubChem CID124547254
Molecular FormulaC10H12O
Molecular Weight148.20 g/mol
Exact Mass148.09
IUPAC Name(2S)-2-(3-methylphenyl)propanal
SMILESCc1cccc([C@H](C)C=O)c1
InChIInChI=1S/C10H12O/c1-8-4-3-5-10(6-8)9(2)7-11/h3-7,9H,1-2H3/t9-/m1/s1
InChIKeyBQOMLDKKNSTBKM-SECBINFHSA-N
XLogP2.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(3-methylphenyl)propanal
CID 15372593
2-(3-fluorophenyl)propanal
CID 20610109
2-methoxy-2-(3-methylphenyl)acetaldehyde
CID 83826728
1-(3-methylphenyl)ethyl formate
CID 118679969
2-[3-(2-methylpropyl)phenyl]propanal
CID 105444490
ethane;1-methyl-3-propan-2-ylbenzene
CID 142020139
1-methyl-3-[1,2,2-tris(3-methylphenyl)ethyl]benzene
CID 117071538
2-(3-propylphenyl)propanal
CID 105436614
(2R)-2-(3-phenoxyphenyl)propanal
CID 92977533
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535
CID 142381961
CID 142381961
benzene;ethane;1-methyl-3-propan-2-ylbenzene
CID 143383161

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-methylphenyl)propanal?
The IUPAC name of (2S)-2-(3-methylphenyl)propanal (CID 124547254) is (2S)-2-(3-methylphenyl)propanal.
What is the SMILES notation for (2S)-2-(3-methylphenyl)propanal?
The canonical SMILES for (2S)-2-(3-methylphenyl)propanal is Cc1cccc([C@H](C)C=O)c1.
What is the InChIKey of (2S)-2-(3-methylphenyl)propanal?
The InChIKey is BQOMLDKKNSTBKM-SECBINFHSA-N. The full InChI is InChI=1S/C10H12O/c1-8-4-3-5-10(6-8)9(2)7-11/h3-7,9H,1-2H3/t9-/m1/s1.
What are the key properties of (2S)-2-(3-methylphenyl)propanal?
(2S)-2-(3-methylphenyl)propanal has a molecular weight of 148.20 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-methylphenyl)propanal is sourced from PubChem (CID 124547254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).